1'-amino-7-bromospiro[2,3-dihydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid

C17H18BrNO4 — CID 164582325

IUPAC1'-amino-7-bromospiro[2,3-dihydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid
SMILESNC1(C(=O)O)CCC2(CC1)C(Br)=Cc1cc3c(cc12)OCCO3
InChIInChI=1S/C17H18BrNO4/c18-14-8-10-7-12-13(23-6-5-22-12)9-11(10)16(14)1-3-17(19,4-2-16)15(20)21/h7-9H,1-6,19H2,(H,20,21)
InChIKeyCUBKWEVZAKEEPI-UHFFFAOYSA-N
MW380.24 g/mol
LogP2.80
Rot. Bonds1

About 1'-amino-7-bromospiro[2,3-dihydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid

1'-amino-7-bromospiro[2,3-dihydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 164582325) has the molecular formula C17H18BrNO4 and a molecular weight of 380.24 g/mol. Its IUPAC name is 1'-amino-7-bromospiro[2,3-dihydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

Compound Name1'-amino-7-bromospiro[2,3-dihydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid
PubChem CID164582325
Molecular FormulaC17H18BrNO4
Molecular Weight380.24 g/mol
Exact Mass379.04
IUPAC Name1'-amino-7-bromospiro[2,3-dihydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid
SMILESNC1(C(=O)O)CCC2(CC1)C(Br)=Cc1cc3c(cc12)OCCO3
InChIInChI=1S/C17H18BrNO4/c18-14-8-10-7-12-13(23-6-5-22-12)9-11(10)16(14)1-3-17(19,4-2-16)15(20)21/h7-9H,1-6,19H2,(H,20,21)
InChIKeyCUBKWEVZAKEEPI-UHFFFAOYSA-N
XLogP2.80
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1'-amino-7-bromospiro[2,3-dihydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid with MolForge

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Related Compounds

1'-amino-8-bromospiro[3,4-dihydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid
CID 164583153
1-amino-2'-bromo-6'-methoxy-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid
CID 164582640
1-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxylic acid
CID 117445875
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopentan-1-amine
CID 117479966
1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopropane-1-carboxylic acid
CID 117465469
1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid
CID 117442442
1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentane-1-carboxylic acid
CID 117497601
1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid
CID 117410193
1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylic acid
CID 117442420
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopentan-1-amine
CID 117496953
1-aminocyclobutane-1-carboxylic acid;1-aminocyclopropane-1-carboxylic acid
CID 71060763
1-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopropane-1-carboxylic acid
CID 117429567

Frequently Asked Questions

What is the IUPAC name of 1'-amino-7-bromospiro[2,3-dihydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid?
The IUPAC name of 1'-amino-7-bromospiro[2,3-dihydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid (CID 164582325) is 1'-amino-7-bromospiro[2,3-dihydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid.
What is the SMILES notation for 1'-amino-7-bromospiro[2,3-dihydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid?
The canonical SMILES for 1'-amino-7-bromospiro[2,3-dihydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid is NC1(C(=O)O)CCC2(CC1)C(Br)=Cc1cc3c(cc12)OCCO3.
What is the InChIKey of 1'-amino-7-bromospiro[2,3-dihydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid?
The InChIKey is CUBKWEVZAKEEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO4/c18-14-8-10-7-12-13(23-6-5-22-12)9-11(10)16(14)1-3-17(19,4-2-16)15(20)21/h7-9H,1-6,19H2,(H,20,21).
What are the key properties of 1'-amino-7-bromospiro[2,3-dihydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid?
1'-amino-7-bromospiro[2,3-dihydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 380.24 g/mol, XLogP of 2.80, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-amino-7-bromospiro[2,3-dihydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 164582325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).